tert-butyl 3-[[N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C18H36IN5O2 — CID 109466449

IUPACtert-butyl 3-[[N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCN(C)C1CCCC1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C18H35N5O2.HI/c1-18(2,3)25-17(24)23-12-14(13-23)21-16(19-4)20-10-11-22(5)15-8-6-7-9-15;/h14-15H,6-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyPXRSHONVXHTAKA-UHFFFAOYSA-N
MW481.42 g/mol
LogP2.26
Rot. Bonds5

About tert-butyl 3-[[N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109466449) has the molecular formula C18H36IN5O2 and a molecular weight of 481.42 g/mol. Its IUPAC name is tert-butyl 3-[[N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109466449
Molecular FormulaC18H36IN5O2
Molecular Weight481.42 g/mol
Exact Mass481.19
IUPAC Nametert-butyl 3-[[N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCN(C)C1CCCC1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C18H35N5O2.HI/c1-18(2,3)25-17(24)23-12-14(13-23)21-16(19-4)20-10-11-22(5)15-8-6-7-9-15;/h14-15H,6-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyPXRSHONVXHTAKA-UHFFFAOYSA-N
XLogP2.26
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467045
tert-butyl 3-[[N-(3-cyclopropylpropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467029
tert-butyl 3-[[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465696
tert-butyl 3-[[N-[4-(cyclopropylamino)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465833
tert-butyl 3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466498
tert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465389
tert-butyl 3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]azetidine-1-carboxylate;hydroiodide
CID 109466629
tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465532
tert-butyl 3-[[[N'-methyl-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109466127
tert-butyl 3-[[N-(5-methoxypentyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465791
tert-butyl 3-[[N-(6-methoxy-6-oxohexyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465689
tert-butyl 3-[[N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466233

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109466449) is tert-butyl 3-[[N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is C/N=C(\NCCN(C)C1CCCC1)NC1CN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is PXRSHONVXHTAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O2.HI/c1-18(2,3)25-17(24)23-12-14(13-23)21-16(19-4)20-10-11-22(5)15-8-6-7-9-15;/h14-15H,6-13H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of tert-butyl 3-[[N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 481.42 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-[2-[cyclopentyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109466449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).